4-chloro-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1H-pyrrole-2-carboxamide

• ChemBase ID: 506909
• Molecular Formular: C14H19ClN4O
• Molecular Mass: 294.77986
• Monoisotopic Mass: 294.12473893
• SMILES: c1(C(=O)NC(Cn2cncc2)C(C)(C)C)cc(c[nH]1)Cl
• Canonical SMILES: Clc1c[nH]c(c1)C(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C14H19ClN4O/c1-14(2,3)12(8-19-5-4-16-9-19)18-13(20)11-6-10(15)7-17-11/h4-7,9,12,17H,8H2,1-3H3,(H,18,20)
• InChIKey: WUDIWUGLNWBZHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 4-chloro-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1H-pyrrole-2-carboxamide
• Synonyms: 4-chloro-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.158997
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.709043
• LogD (pH = 7.4): 2.1734068
• Log P: 2.2404902
• Molar Refractivity: 79.2272 cm^3
• Polarizability: 30.237057 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.6
• LOG S: -3.57
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 5